60408042 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 14 15 15 16 17 17 18 19 20 21 21 21 22 22 22 23 23 23 14 21 18 22 19 23 12 8 10 11 9 12 30 8 9 24 25 26 27 28 29 31 32 33 34 35 36 16 14 15 17 20 16 37 39 18 38 19 20 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 15 13 37 16 39 12 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -2.2186 -4.2378 -5.923 2.3417 6.9205 2.8005 4.9284 6.4567 4.23 6.8206 8.2991 1.9693 -1.8543 -2.7006 -0.4077 0.5327 -2.3745 -3.7409 -4.5872 -4.0671 -3.1637 -3.3058 -6.7183 4.6531 4.536 6.8865 6.7828 4.4741 4.5614 2.3964 5.783 7.1753 7.4119 8.3689 8.9918 8.6384 -0.1235 -1.6961 0.2977 -4.7252 -2.6053 -3.6266 -3.8988 -2.8462 -2.5638 -3.8722 -7.7518 -6.713 -6.4401 -2.6139 2.5188 0.3397 -0.8667 -0.2472 1.1969 0.5382 0.5171 1.1682 -1.6843 0.1129 0.169 -0.2446 -1.3384 -0.4303 0.4595 1.0496 1.2502 0.1565 -1.1378 -3.6634 3.5809 -0.8308 1.1078 -0.4714 0.1394 1.5622 0.6214 2.2042 2.0153 -1.9943 -2.2531 -1.9915 1.1756 -0.0902 -0.4433 -1.3656 1.8762 1.3931 -1.9804 -4.605 -3.6153 -3.7065 3.5387 3.6215 4.5171 -0.4961 -1.466 -1.3754 0.0739 0.0296 -0.3372 0.9242 0.1439 -0.0443 -1.1027 -1.0077 0.1008 -0.1166 0.4804 0.3828 0.249 0.0659 0.4601 0.1104 0.2357 0.0398 -0.1434 -0.1303 -0.1219 0.224 -0.5164 -2.0005 -1.2727 -1.9446 -0.9197 1.018 0.2294 -0.4905 -0.274 0.7509 -0.9871 0.7381 -0.3445 1.3614 0.9361 0.4097 -0.389 -0.2726 -0.0852 -1.1137 0.6893 1.2174 -0.5809 0.1781 -0.6561 0.3761 -1.4253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0399C0EA0000000B Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 81.6219 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18050567641318230875 10595046 47 18263087772620650932 10670039 82 18408600336121215353 10730089 173 18410293597276694257 11315181 36 18187087277544265000 11524674 6 17275387629008189991 11719270 70 18131633362281456446 11796584 16 18342461418393427206 12236239 1 17822012046632932420 12390115 104 18200322013899970849 13668630 136 16487262079495493508 13885169 127 18411699860153776680 14251752 14 18407760331233988308 14251764 18 18114184129954523492 15042514 8 18265336291158800403 15183329 4 18408892819763094500 15419008 42 17913773813028554372 15419008 47 17561358474885307200 15716309 27 12319741354162482028 17844677 252 18339368560524330896 19489759 90 18343866614747334104 21267235 1 18336550503647795473 21315759 40 17530965787306990916 21781055 127 17844809183812080843 2297311 6 18342742940287665473 23035841 295 18410576201354575888 23081809 10 17822297912010588604 23198884 109 18410013234327014317 23536379 177 18408887322289494408 23557571 272 18273221893214661837 23559900 14 18270392931384825377 3004659 81 18334018277362234726 3545911 37 18409166627574406617 4073 2 18114748252375942754 531348 171 18410295787446154426 559249 180 18410573972767943026 59755656 215 18412547600419054718 59755656 520 18187079576937149575 6327066 14 17972030345847834877 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 439.89 20.49 2.89 0.78 36.06 0.27 0.08 1.44 2.54 -4.99 -0.08 0.62 -0.02 -0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 885.707 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 260.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 11 68 52 40 48 29 17 56 10 39 5 49 31 57 7 27 65 69 16 60 30 70 46 24 28 62 12 37 59 64 42 15 2 71 25 1 67 58 35 33 44 61 19 36 34 55 51 26 66 6 13 41 54 32 22 63 18 43 3 73 53 9 45 4 21 20 14 72 8 47 23 38 50 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 27 1 -0.36 10 0.27 11 0.27 12 0.62 13 0.03 14 0.08 15 -0.18 16 -0.14 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.28 3 -0.36 30 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.81 6 -0.73 8 0.27 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 13 14 17 18 19 20 rings 23 0 0 0 1 1 0 0 1 2